3-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 222801
• Molecular Formular: C23H22ClN3O4
• Molecular Mass: 439.89148
• Monoisotopic Mass: 439.12988388
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)Cl)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C23H22ClN3O4/c1-30-14-4-6-19(21(10-14)31-2)27-22(28)11-20(23(27)29)26-8-7-15-16-9-13(24)3-5-17(16)25-18(15)12-26/h3-6,9-10,20,25H,7-8,11-12H2,1-2H3
• InChIKey: HDEMSMVOVFCRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{6-chloro-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-(2,4-dimethoxyphenyl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164278711
• PubChem CID: 43865634

CALCULATED PROPERTIES

• Acid pKa: 13.741378
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6986008
• LogD (pH = 7.4): 2.9492311
• Log P: 2.953578
• Molar Refractivity: 116.6381 cm^3
• Polarizability: 46.173683 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds